REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ihj_1_B DATA FIRST_RESID 12 DATA SEQUENCE GELIHMVTLD KTGKKSFGIC IVRGEVKDSP NTKTTGIFIK GIVPDSPAHL DATA SEQUENCE CGRLKVGDRI LSLNGKDVRN STEQAVIDLI KEADFKIELE IQTFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 12 G C 0.000 174.907 174.900 0.012 0.000 0.946 12 G CA 0.000 45.105 45.100 0.009 0.000 0.502 13 E N -0.355 119.855 120.200 0.017 0.000 2.280 13 E HA 0.686 5.031 4.350 -0.008 0.000 0.261 13 E C -1.369 175.243 176.600 0.021 0.000 1.088 13 E CA -0.505 55.910 56.400 0.025 0.000 0.915 13 E CB 2.406 32.126 29.700 0.033 0.000 1.141 13 E HN 0.314 nan 8.360 nan 0.000 0.433 14 L N 1.329 122.574 121.223 0.036 0.000 2.505 14 L HA 0.423 4.758 4.340 -0.008 0.000 0.259 14 L C -1.792 175.141 176.870 0.106 0.000 0.952 14 L CA -0.186 54.680 54.840 0.043 0.000 0.840 14 L CB 1.762 43.822 42.059 0.001 0.000 1.358 14 L HN 0.484 nan 8.230 nan 0.000 0.409 15 I N 4.267 124.892 120.570 0.092 0.000 2.336 15 I HA 0.473 4.638 4.170 -0.008 0.000 0.292 15 I C -0.614 175.595 176.117 0.153 0.000 0.991 15 I CA -0.383 60.973 61.300 0.093 0.000 1.227 15 I CB 1.064 39.078 38.000 0.024 0.000 1.366 15 I HN 0.821 nan 8.210 nan 0.000 0.466 16 H N 4.573 123.628 119.070 -0.025 0.000 2.960 16 H HA 0.679 5.229 4.556 -0.009 0.000 0.338 16 H C -1.357 173.954 175.328 -0.029 0.000 1.261 16 H CA -1.317 54.718 56.048 -0.022 0.000 1.136 16 H CB 1.350 31.103 29.762 -0.015 0.000 1.875 16 H HN 0.217 nan 8.280 nan 0.000 0.550 17 M N 1.975 121.534 119.600 -0.069 0.000 2.336 17 M HA 0.431 4.906 4.480 -0.008 0.000 0.342 17 M C -1.154 175.076 176.300 -0.116 0.000 1.128 17 M CA -0.931 54.290 55.300 -0.133 0.000 1.016 17 M CB 1.722 34.288 32.600 -0.056 0.000 1.665 17 M HN 0.515 nan 8.290 nan 0.000 0.445 18 V N 2.377 122.196 119.914 -0.159 0.000 2.525 18 V HA 0.454 4.569 4.120 -0.008 0.000 0.299 18 V C -0.230 175.814 176.094 -0.084 0.000 1.034 18 V CA -0.580 61.665 62.300 -0.091 0.000 0.863 18 V CB 2.246 34.005 31.823 -0.107 0.000 0.999 18 V HN 0.881 nan 8.190 nan 0.000 0.423 19 T N 6.640 121.167 114.554 -0.044 0.000 2.771 19 T HA 0.637 4.982 4.350 -0.008 0.000 0.281 19 T C -0.382 174.313 174.700 -0.009 0.000 0.982 19 T CA -0.244 61.827 62.100 -0.050 0.000 0.978 19 T CB 0.732 69.583 68.868 -0.030 0.000 0.930 19 T HN 0.336 nan 8.240 nan 0.000 0.447 20 L N 3.353 124.564 121.223 -0.020 0.000 2.307 20 L HA 0.527 4.862 4.340 -0.008 0.000 0.284 20 L C -0.145 176.863 176.870 0.230 0.000 1.023 20 L CA -0.830 54.073 54.840 0.106 0.000 0.810 20 L CB 1.474 43.608 42.059 0.125 0.000 1.231 20 L HN 0.535 nan 8.230 nan 0.000 0.423 21 D N 3.262 123.814 120.400 0.254 0.000 2.481 21 D HA 0.137 4.772 4.640 -0.008 0.000 0.246 21 D C -0.010 176.420 176.300 0.217 0.000 1.109 21 D CA -0.464 53.706 54.000 0.284 0.000 0.845 21 D CB 1.635 42.586 40.800 0.251 0.000 1.160 21 D HN 0.567 nan 8.370 nan 0.000 0.534 22 K N 1.506 121.974 120.400 0.115 0.000 2.577 22 K HA 0.184 4.499 4.320 -0.008 0.000 0.210 22 K C -0.016 176.568 176.600 -0.026 0.000 1.048 22 K CA -0.415 55.801 56.287 -0.118 0.000 1.188 22 K CB -0.066 32.061 32.500 -0.622 0.000 0.910 22 K HN 0.052 nan 8.250 nan 0.000 0.483 23 T N 1.813 116.418 114.554 0.085 0.000 2.871 23 T HA 0.132 4.477 4.350 -0.008 0.000 0.296 23 T C 1.169 175.865 174.700 -0.007 0.000 0.998 23 T CA 1.292 63.412 62.100 0.033 0.000 1.162 23 T CB 0.675 69.553 68.868 0.018 0.000 0.947 23 T HN 0.722 nan 8.240 nan 0.000 0.536 24 G N 2.705 111.489 108.800 -0.027 0.000 2.155 24 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.257 24 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.257 24 G C 0.125 175.006 174.900 -0.031 0.000 0.983 24 G CA 0.056 45.139 45.100 -0.027 0.000 0.676 24 G HN 0.576 nan 8.290 nan 0.000 0.528 25 K N -0.452 119.918 120.400 -0.050 0.000 2.395 25 K HA 0.439 4.753 4.320 -0.008 0.000 0.247 25 K C 1.294 177.838 176.600 -0.093 0.000 0.973 25 K CA -0.340 55.909 56.287 -0.064 0.000 0.828 25 K CB 1.499 33.956 32.500 -0.072 0.000 1.272 25 K HN 0.287 nan 8.250 nan 0.000 0.439 26 K N -0.947 119.407 120.400 -0.078 0.000 2.305 26 K HA 0.025 4.340 4.320 -0.008 0.000 0.199 26 K C 0.527 177.058 176.600 -0.116 0.000 1.047 26 K CA 0.476 56.717 56.287 -0.077 0.000 0.976 26 K CB 0.210 32.684 32.500 -0.042 0.000 0.765 26 K HN 0.506 nan 8.250 nan 0.000 0.474 27 S N -1.414 114.192 115.700 -0.156 0.000 2.636 27 S HA 0.304 4.769 4.470 -0.008 0.000 0.268 27 S C 0.062 174.512 174.600 -0.251 0.000 1.159 27 S CA -0.985 57.093 58.200 -0.203 0.000 0.815 27 S CB -0.102 63.070 63.200 -0.046 0.000 1.130 27 S HN 0.021 nan 8.310 nan 0.000 0.471 28 F N 1.219 121.182 119.950 0.021 0.000 2.293 28 F HA 0.378 4.901 4.527 -0.008 0.000 0.297 28 F C 2.227 178.044 175.800 0.028 0.000 1.089 28 F CA 1.101 59.114 58.000 0.021 0.000 1.377 28 F CB -0.215 38.789 39.000 0.007 0.000 1.051 28 F HN 1.150 nan 8.300 nan 0.000 0.511 29 G N 1.311 110.217 108.800 0.176 0.000 2.141 29 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.195 29 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.195 29 G C -0.011 174.951 174.900 0.103 0.000 1.012 29 G CA 0.030 45.198 45.100 0.114 0.000 0.696 29 G HN 0.461 nan 8.290 nan 0.000 0.508 30 I N -2.692 117.944 120.570 0.111 0.000 2.569 30 I HA 0.814 4.979 4.170 -0.008 0.000 0.296 30 I C 0.026 176.178 176.117 0.058 0.000 1.028 30 I CA -1.452 59.892 61.300 0.074 0.000 1.082 30 I CB 2.113 40.148 38.000 0.057 0.000 1.264 30 I HN 0.017 nan 8.210 nan 0.000 0.429 31 C N 6.546 125.873 119.300 0.045 0.000 2.379 31 C HA 0.755 5.210 4.460 -0.008 0.000 0.323 31 C C 0.194 175.210 174.990 0.043 0.000 1.262 31 C CA -0.571 58.471 59.018 0.039 0.000 1.581 31 C CB 0.747 28.506 27.740 0.031 0.000 2.221 31 C HN 0.785 nan 8.230 nan 0.000 0.497 32 I N 1.813 122.408 120.570 0.041 0.000 2.957 32 I HA 1.003 5.168 4.170 -0.008 0.000 0.310 32 I C -0.609 175.543 176.117 0.060 0.000 1.063 32 I CA -0.728 60.604 61.300 0.053 0.000 1.033 32 I CB 1.908 39.930 38.000 0.036 0.000 1.230 32 I HN 0.496 nan 8.210 nan 0.000 0.447 33 V N 0.722 120.691 119.914 0.092 0.000 3.147 33 V HA 0.606 4.721 4.120 -0.008 0.000 0.306 33 V C -0.742 175.436 176.094 0.141 0.000 1.209 33 V CA -0.960 61.392 62.300 0.087 0.000 1.023 33 V CB 1.795 33.655 31.823 0.061 0.000 1.059 33 V HN 1.029 nan 8.190 nan 0.000 0.435 34 R N 0.904 121.469 120.500 0.108 0.000 2.308 34 R HA 0.761 5.096 4.340 -0.008 0.000 0.305 34 R C 0.167 176.548 176.300 0.136 0.000 1.053 34 R CA 0.608 56.792 56.100 0.141 0.000 0.957 34 R CB 1.224 31.572 30.300 0.079 0.000 1.022 34 R HN 1.371 nan 8.270 nan 0.000 0.461 35 G N 2.066 111.006 108.800 0.232 0.000 2.721 35 G HA2 0.413 4.368 3.960 -0.008 0.000 0.296 35 G HA3 0.413 4.368 3.960 -0.008 0.000 0.296 35 G C -1.634 173.322 174.900 0.092 0.000 1.383 35 G CA -0.760 44.343 45.100 0.006 0.000 0.788 35 G HN 0.648 nan 8.290 nan 0.000 0.500 36 E N -2.774 117.370 120.200 -0.094 0.000 2.429 36 E HA 0.786 5.131 4.350 -0.008 0.000 0.276 36 E C -1.150 175.413 176.600 -0.062 0.000 0.953 36 E CA -1.186 55.225 56.400 0.019 0.000 0.787 36 E CB 2.188 31.901 29.700 0.021 0.000 1.307 36 E HN 1.553 nan 8.360 nan 0.000 0.458 37 V N 0.210 120.149 119.914 0.042 0.000 3.077 37 V HA 0.442 4.557 4.120 -0.008 0.000 0.299 37 V C -1.119 175.002 176.094 0.045 0.000 1.276 37 V CA -1.349 60.966 62.300 0.024 0.000 0.993 37 V CB 2.275 34.141 31.823 0.071 0.000 1.076 37 V HN 0.548 nan 8.190 nan 0.000 0.434 38 K N 3.542 123.956 120.400 0.024 0.000 2.349 38 K HA 0.301 4.616 4.320 -0.008 0.000 0.289 38 K C -0.186 176.434 176.600 0.033 0.000 1.064 38 K CA 0.270 56.572 56.287 0.024 0.000 0.947 38 K CB 0.859 33.367 32.500 0.013 0.000 1.007 38 K HN 0.943 nan 8.250 nan 0.000 0.478 39 D N 0.958 121.379 120.400 0.035 0.000 2.339 39 D HA -0.048 4.587 4.640 -0.008 0.000 0.217 39 D C 0.214 176.528 176.300 0.023 0.000 1.050 39 D CA -0.027 53.993 54.000 0.034 0.000 0.856 39 D CB 0.289 41.110 40.800 0.036 0.000 0.922 39 D HN 0.355 nan 8.370 nan 0.000 0.518 40 S N -0.901 114.811 115.700 0.019 0.000 2.627 40 S HA 0.301 4.766 4.470 -0.008 0.000 0.268 40 S C -2.508 172.098 174.600 0.011 0.000 1.130 40 S CA -0.821 57.388 58.200 0.014 0.000 0.819 40 S CB 1.743 64.950 63.200 0.012 0.000 1.100 40 S HN -0.213 nan 8.310 nan 0.000 0.465 41 P HA -0.016 nan 4.420 nan 0.000 0.218 41 P C 0.170 177.473 177.300 0.006 0.000 1.148 41 P CA 1.251 64.354 63.100 0.006 0.000 0.822 41 P CB -0.230 31.473 31.700 0.005 0.000 0.784 42 N N -0.375 118.329 118.700 0.006 0.000 2.235 42 N HA 0.082 4.817 4.740 -0.008 0.000 0.231 42 N C 0.282 175.796 175.510 0.007 0.000 1.177 42 N CA 0.318 53.371 53.050 0.006 0.000 0.874 42 N CB 1.010 39.499 38.487 0.005 0.000 1.097 42 N HN 0.314 nan 8.380 nan 0.000 0.518 43 T N -2.635 111.925 114.554 0.009 0.000 2.864 43 T HA 0.578 4.923 4.350 -0.008 0.000 0.299 43 T C -0.775 173.935 174.700 0.016 0.000 1.166 43 T CA -0.715 61.393 62.100 0.012 0.000 1.007 43 T CB 2.909 71.784 68.868 0.012 0.000 1.219 43 T HN -0.200 nan 8.240 nan 0.000 0.506 44 K N -0.023 120.389 120.400 0.019 0.000 2.443 44 K HA 0.740 5.055 4.320 -0.008 0.000 0.251 44 K C -1.242 175.380 176.600 0.037 0.000 0.972 44 K CA -0.925 55.379 56.287 0.027 0.000 0.833 44 K CB 2.432 34.945 32.500 0.021 0.000 1.317 44 K HN 0.744 nan 8.250 nan 0.000 0.441 45 T N 0.517 115.105 114.554 0.057 0.000 2.881 45 T HA 0.356 4.701 4.350 -0.008 0.000 0.290 45 T C -1.297 173.469 174.700 0.110 0.000 1.000 45 T CA -0.400 61.740 62.100 0.067 0.000 0.978 45 T CB 1.251 70.157 68.868 0.063 0.000 0.997 45 T HN 0.444 nan 8.240 nan 0.000 0.443 46 T N 3.695 118.307 114.554 0.096 0.000 2.758 46 T HA 0.726 5.071 4.350 -0.008 0.000 0.285 46 T C 0.336 175.116 174.700 0.132 0.000 0.981 46 T CA -0.499 61.683 62.100 0.137 0.000 0.965 46 T CB 1.243 70.161 68.868 0.083 0.000 0.927 46 T HN 0.862 nan 8.240 nan 0.000 0.448 47 G N 1.863 110.804 108.800 0.235 0.000 2.975 47 G HA2 0.644 4.599 3.960 -0.008 0.000 0.291 47 G HA3 0.644 4.599 3.960 -0.008 0.000 0.291 47 G C -1.374 173.552 174.900 0.043 0.000 1.334 47 G CA -0.744 44.371 45.100 0.026 0.000 0.843 47 G HN 0.571 nan 8.290 nan 0.000 0.548 48 I N 0.940 121.406 120.570 -0.174 0.000 2.315 48 I HA 0.466 4.631 4.170 -0.008 0.000 0.291 48 I C -0.962 174.991 176.117 -0.274 0.000 1.006 48 I CA -0.372 60.876 61.300 -0.088 0.000 1.265 48 I CB 0.460 38.406 38.000 -0.089 0.000 1.387 48 I HN 0.150 nan 8.210 nan 0.000 0.475 49 F N 5.600 125.544 119.950 -0.010 0.000 2.561 49 F HA 0.515 5.037 4.527 -0.008 0.000 0.321 49 F C 0.543 176.340 175.800 -0.005 0.000 1.065 49 F CA -0.835 57.161 58.000 -0.006 0.000 0.934 49 F CB 1.429 40.428 39.000 -0.002 0.000 1.215 49 F HN 0.166 nan 8.300 nan 0.000 0.471 50 I N 2.454 123.131 120.570 0.177 0.000 2.379 50 I HA 0.110 4.275 4.170 -0.008 0.000 0.290 50 I C 0.858 177.044 176.117 0.115 0.000 1.063 50 I CA -0.039 61.325 61.300 0.106 0.000 1.351 50 I CB 1.208 39.252 38.000 0.073 0.000 1.410 50 I HN 0.579 nan 8.210 nan 0.000 0.505 51 K N 4.479 124.929 120.400 0.083 0.000 2.334 51 K HA 0.286 4.601 4.320 -0.008 0.000 0.195 51 K C 0.286 176.908 176.600 0.037 0.000 1.045 51 K CA 0.205 56.525 56.287 0.056 0.000 1.004 51 K CB 0.611 33.137 32.500 0.044 0.000 0.837 51 K HN 0.775 nan 8.250 nan 0.000 0.510 52 G N -0.285 108.537 108.800 0.037 0.000 2.673 52 G HA2 0.517 4.472 3.960 -0.008 0.000 0.292 52 G HA3 0.517 4.472 3.960 -0.008 0.000 0.292 52 G C -1.656 173.259 174.900 0.024 0.000 1.450 52 G CA -0.738 44.375 45.100 0.022 0.000 0.837 52 G HN 0.021 nan 8.290 nan 0.000 0.505 53 I N 0.829 121.403 120.570 0.006 0.000 2.498 53 I HA 0.329 4.494 4.170 -0.008 0.000 0.290 53 I C -0.114 175.978 176.117 -0.041 0.000 1.032 53 I CA -1.153 60.153 61.300 0.010 0.000 1.073 53 I CB 2.398 40.418 38.000 0.034 0.000 1.251 53 I HN 0.180 nan 8.210 nan 0.000 0.426 54 V N 8.072 127.979 119.914 -0.011 0.000 2.508 54 V HA 0.160 4.275 4.120 -0.008 0.000 0.281 54 V C -1.853 174.194 176.094 -0.077 0.000 1.041 54 V CA -1.371 60.909 62.300 -0.033 0.000 1.016 54 V CB 0.521 32.349 31.823 0.010 0.000 0.984 54 V HN 0.562 nan 8.190 nan 0.000 0.478 55 P HA 0.045 nan 4.420 nan 0.000 0.265 55 P C 0.171 177.504 177.300 0.055 0.000 1.193 55 P CA 0.477 63.456 63.100 -0.202 0.000 0.765 55 P CB 0.541 32.145 31.700 -0.160 0.000 0.823 56 D N 0.000 120.575 120.400 0.292 0.000 3.077 56 D HA -0.149 4.486 4.640 -0.008 0.000 0.212 56 D C -0.054 176.325 176.300 0.132 0.000 1.125 56 D CA 1.571 55.692 54.000 0.202 0.000 0.970 56 D CB -1.419 39.444 40.800 0.105 0.000 1.110 56 D HN 0.506 nan 8.370 nan 0.000 0.419 57 S N -1.913 113.877 115.700 0.151 0.000 2.707 57 S HA 0.678 5.143 4.470 -0.008 0.000 0.276 57 S C -1.567 173.105 174.600 0.120 0.000 1.179 57 S CA -0.720 57.543 58.200 0.105 0.000 0.992 57 S CB 1.904 65.161 63.200 0.095 0.000 1.030 57 S HN -0.167 nan 8.310 nan 0.000 0.554 58 P HA -0.052 nan 4.420 nan 0.000 0.215 58 P C 1.574 178.954 177.300 0.132 0.000 1.153 58 P CA 2.026 65.196 63.100 0.116 0.000 0.853 58 P CB -0.266 31.523 31.700 0.150 0.000 0.788 59 A N -0.979 121.936 122.820 0.158 0.000 1.902 59 A HA -0.262 4.053 4.320 -0.008 0.000 0.217 59 A C 2.288 179.967 177.584 0.159 0.000 1.181 59 A CA 2.073 54.195 52.037 0.142 0.000 0.623 59 A CB -1.723 17.359 19.000 0.136 0.000 0.818 59 A HN 0.214 nan 8.150 nan 0.000 0.443 60 H N -0.052 119.051 119.070 0.054 0.000 2.333 60 H HA 0.094 4.645 4.556 -0.008 0.000 0.302 60 H C 1.726 177.078 175.328 0.040 0.000 1.075 60 H CA 1.762 57.835 56.048 0.043 0.000 1.348 60 H CB -0.345 29.439 29.762 0.036 0.000 1.393 60 H HN 0.336 nan 8.280 nan 0.000 0.509 61 L N -0.454 120.749 121.223 -0.033 0.000 2.131 61 L HA -0.188 4.147 4.340 -0.008 0.000 0.210 61 L C 2.983 179.821 176.870 -0.052 0.000 1.092 61 L CA 1.048 55.827 54.840 -0.101 0.000 0.759 61 L CB -0.682 41.364 42.059 -0.021 0.000 0.903 61 L HN 0.485 nan 8.230 nan 0.000 0.435 62 C N 0.657 119.962 119.300 0.008 0.000 2.398 62 C HA -0.127 4.328 4.460 -0.008 0.000 0.276 62 C C 2.320 177.316 174.990 0.011 0.000 1.222 62 C CA 0.999 60.032 59.018 0.026 0.000 1.746 62 C CB -1.289 26.484 27.740 0.055 0.000 2.039 62 C HN 0.815 nan 8.230 nan 0.000 0.470 63 G N -0.261 108.542 108.800 0.005 0.000 2.184 63 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.264 63 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.264 63 G C 0.824 175.747 174.900 0.039 0.000 0.975 63 G CA 0.676 45.779 45.100 0.004 0.000 0.642 63 G HN 0.542 nan 8.290 nan 0.000 0.536 64 R N -0.406 120.133 120.500 0.064 0.000 2.393 64 R HA 0.459 4.794 4.340 -0.008 0.000 0.244 64 R C 0.692 177.084 176.300 0.153 0.000 0.920 64 R CA 0.017 56.182 56.100 0.108 0.000 1.076 64 R CB -0.032 30.350 30.300 0.137 0.000 1.119 64 R HN 0.471 nan 8.270 nan 0.000 0.524 65 L N 1.072 122.359 121.223 0.107 0.000 2.341 65 L HA 0.467 4.802 4.340 -0.008 0.000 0.278 65 L C -0.474 176.453 176.870 0.096 0.000 1.005 65 L CA -0.905 53.993 54.840 0.098 0.000 0.818 65 L CB 1.842 43.942 42.059 0.069 0.000 1.259 65 L HN -0.332 nan 8.230 nan 0.000 0.418 66 K N 1.597 122.053 120.400 0.094 0.000 2.318 66 K HA 0.503 4.818 4.320 -0.008 0.000 0.249 66 K C -0.854 175.796 176.600 0.083 0.000 0.942 66 K CA -0.637 55.701 56.287 0.086 0.000 0.808 66 K CB 2.349 34.897 32.500 0.079 0.000 1.189 66 K HN 0.148 nan 8.250 nan 0.000 0.428 67 V N 2.320 122.278 119.914 0.074 0.000 2.673 67 V HA 0.239 4.354 4.120 -0.008 0.000 0.303 67 V C 1.448 177.594 176.094 0.086 0.000 1.046 67 V CA 1.804 64.147 62.300 0.071 0.000 1.126 67 V CB 0.416 32.269 31.823 0.050 0.000 0.934 67 V HN 1.001 nan 8.190 nan 0.000 0.487 68 G N 3.541 112.414 108.800 0.122 0.000 2.232 68 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.226 68 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.226 68 G C -0.033 175.026 174.900 0.265 0.000 0.996 68 G CA -0.021 45.179 45.100 0.167 0.000 0.626 68 G HN 0.658 nan 8.290 nan 0.000 0.509 69 D N 0.561 121.064 120.400 0.172 0.000 2.399 69 D HA 0.443 5.078 4.640 -0.008 0.000 0.241 69 D C 0.796 177.110 176.300 0.023 0.000 1.133 69 D CA 0.077 54.142 54.000 0.109 0.000 0.890 69 D CB 0.803 41.641 40.800 0.064 0.000 1.201 69 D HN 0.505 nan 8.370 nan 0.000 0.432 70 R N 1.713 122.121 120.500 -0.153 0.000 2.474 70 R HA 0.478 4.813 4.340 -0.008 0.000 0.295 70 R C -0.560 175.562 176.300 -0.297 0.000 0.980 70 R CA -0.622 55.183 56.100 -0.493 0.000 0.934 70 R CB 0.649 30.535 30.300 -0.691 0.000 1.101 70 R HN 0.395 nan 8.270 nan 0.000 0.469 71 I N 6.496 126.888 120.570 -0.296 0.000 2.312 71 I HA 0.082 4.247 4.170 -0.008 0.000 0.290 71 I C 0.908 176.907 176.117 -0.197 0.000 1.008 71 I CA -0.311 60.867 61.300 -0.202 0.000 1.226 71 I CB 1.578 39.483 38.000 -0.158 0.000 1.371 71 I HN 0.675 nan 8.210 nan 0.000 0.468 72 L N 4.488 125.613 121.223 -0.164 0.000 2.202 72 L HA 0.101 4.436 4.340 -0.008 0.000 0.205 72 L C 0.807 177.612 176.870 -0.110 0.000 1.083 72 L CA 0.557 55.317 54.840 -0.133 0.000 0.790 72 L CB -0.155 41.837 42.059 -0.111 0.000 0.942 72 L HN 0.739 nan 8.230 nan 0.000 0.452 73 S N -0.829 114.804 115.700 -0.112 0.000 2.570 73 S HA 0.545 5.010 4.470 -0.008 0.000 0.270 73 S C -1.349 173.182 174.600 -0.114 0.000 1.149 73 S CA -0.768 57.373 58.200 -0.099 0.000 0.837 73 S CB 2.493 65.643 63.200 -0.083 0.000 1.124 73 S HN -0.029 nan 8.310 nan 0.000 0.465 74 L N 2.420 123.578 121.223 -0.108 0.000 2.404 74 L HA 0.556 4.891 4.340 -0.008 0.000 0.272 74 L C -0.613 176.189 176.870 -0.113 0.000 0.980 74 L CA 0.046 54.810 54.840 -0.127 0.000 0.836 74 L CB 0.672 42.653 42.059 -0.130 0.000 1.238 74 L HN 1.043 nan 8.230 nan 0.000 0.408 75 N N 4.230 122.856 118.700 -0.122 0.000 2.727 75 N HA -0.213 4.522 4.740 -0.008 0.000 0.249 75 N C 1.079 176.542 175.510 -0.078 0.000 1.048 75 N CA 1.358 54.346 53.050 -0.103 0.000 0.714 75 N CB -1.077 37.346 38.487 -0.105 0.000 0.959 75 N HN 1.181 nan 8.380 nan 0.000 0.544 76 G N -0.975 107.780 108.800 -0.075 0.000 2.225 76 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.254 76 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.254 76 G C 0.050 174.917 174.900 -0.055 0.000 0.988 76 G CA 0.776 45.840 45.100 -0.059 0.000 0.625 76 G HN 0.654 nan 8.290 nan 0.000 0.527 77 K N 1.264 121.628 120.400 -0.060 0.000 2.258 77 K HA 0.427 4.742 4.320 -0.008 0.000 0.284 77 K C -0.365 176.200 176.600 -0.057 0.000 1.051 77 K CA -0.407 55.848 56.287 -0.053 0.000 0.923 77 K CB 0.492 32.962 32.500 -0.050 0.000 1.046 77 K HN 0.126 nan 8.250 nan 0.000 0.474 78 D N 3.653 124.024 120.400 -0.050 0.000 2.401 78 D HA -0.020 4.615 4.640 -0.008 0.000 0.254 78 D C 0.444 176.713 176.300 -0.052 0.000 1.192 78 D CA -0.224 53.745 54.000 -0.052 0.000 0.885 78 D CB 0.996 41.770 40.800 -0.042 0.000 1.147 78 D HN 0.283 nan 8.370 nan 0.000 0.478 79 V N 1.465 121.341 119.914 -0.063 0.000 3.276 79 V HA 0.281 4.396 4.120 -0.008 0.000 0.319 79 V C 1.800 177.856 176.094 -0.063 0.000 1.427 79 V CA -0.341 61.923 62.300 -0.060 0.000 1.102 79 V CB -0.300 31.481 31.823 -0.070 0.000 1.020 79 V HN 0.422 nan 8.190 nan 0.000 0.456 80 R N 1.314 121.775 120.500 -0.064 0.000 2.117 80 R HA -0.116 4.219 4.340 -0.008 0.000 0.243 80 R C 1.017 177.294 176.300 -0.038 0.000 1.143 80 R CA 2.216 58.278 56.100 -0.064 0.000 0.968 80 R CB -0.229 30.039 30.300 -0.054 0.000 0.863 80 R HN 0.578 nan 8.270 nan 0.000 0.444 81 N N -0.404 118.280 118.700 -0.026 0.000 2.275 81 N HA 0.108 4.843 4.740 -0.008 0.000 0.236 81 N C -1.111 174.393 175.510 -0.009 0.000 1.154 81 N CA -0.072 52.971 53.050 -0.011 0.000 0.866 81 N CB 1.120 39.603 38.487 -0.008 0.000 1.093 81 N HN -0.030 nan 8.380 nan 0.000 0.515 82 S N -0.126 115.565 115.700 -0.016 0.000 2.617 82 S HA 0.251 4.716 4.470 -0.008 0.000 0.269 82 S C 0.692 175.290 174.600 -0.003 0.000 1.292 82 S CA -0.702 57.490 58.200 -0.013 0.000 1.010 82 S CB 0.832 64.018 63.200 -0.022 0.000 0.944 82 S HN 0.392 nan 8.310 nan 0.000 0.536 83 T N 0.145 114.698 114.554 -0.000 0.000 2.828 83 T HA 0.269 4.614 4.350 -0.008 0.000 0.290 83 T C 0.868 175.572 174.700 0.006 0.000 1.019 83 T CA -0.520 61.584 62.100 0.006 0.000 1.031 83 T CB 0.397 69.268 68.868 0.006 0.000 1.001 83 T HN 0.526 nan 8.240 nan 0.000 0.531 84 E N 0.191 120.399 120.200 0.013 0.000 2.051 84 E HA -0.146 4.199 4.350 -0.008 0.000 0.192 84 E C 2.234 178.839 176.600 0.009 0.000 0.991 84 E CA 1.129 57.538 56.400 0.014 0.000 0.799 84 E CB -0.291 29.422 29.700 0.022 0.000 0.748 84 E HN 0.743 nan 8.360 nan 0.000 0.449 85 Q N 0.593 120.399 119.800 0.009 0.000 2.135 85 Q HA -0.125 4.210 4.340 -0.008 0.000 0.204 85 Q C 1.964 177.967 176.000 0.004 0.000 0.981 85 Q CA 1.848 57.656 55.803 0.008 0.000 0.856 85 Q CB -0.481 28.262 28.738 0.008 0.000 0.902 85 Q HN 0.290 nan 8.270 nan 0.000 0.425 86 A N -0.778 122.042 122.820 0.000 0.000 1.902 86 A HA -0.143 4.172 4.320 -0.008 0.000 0.217 86 A C 2.244 179.822 177.584 -0.011 0.000 1.181 86 A CA 1.722 53.756 52.037 -0.005 0.000 0.623 86 A CB -0.772 18.224 19.000 -0.008 0.000 0.818 86 A HN 0.273 nan 8.150 nan 0.000 0.443 87 V N 0.500 120.405 119.914 -0.014 0.000 2.358 87 V HA -0.211 3.904 4.120 -0.008 0.000 0.246 87 V C 2.418 178.501 176.094 -0.019 0.000 1.047 87 V CA 1.534 63.819 62.300 -0.025 0.000 1.035 87 V CB -0.668 31.137 31.823 -0.030 0.000 0.658 87 V HN 0.497 nan 8.190 nan 0.000 0.452 88 I N 0.441 121.010 120.570 -0.002 0.000 2.226 88 I HA -0.205 3.960 4.170 -0.008 0.000 0.245 88 I C 2.333 178.461 176.117 0.017 0.000 1.100 88 I CA 1.670 62.978 61.300 0.013 0.000 1.374 88 I CB -1.305 36.708 38.000 0.021 0.000 1.057 88 I HN 0.348 nan 8.210 nan 0.000 0.413 89 D N 0.906 121.312 120.400 0.010 0.000 2.104 89 D HA -0.163 4.472 4.640 -0.008 0.000 0.194 89 D C 2.463 178.768 176.300 0.008 0.000 0.994 89 D CA 1.050 55.057 54.000 0.012 0.000 0.830 89 D CB -0.331 40.472 40.800 0.006 0.000 0.959 89 D HN 0.281 nan 8.370 nan 0.000 0.452 90 L N 0.479 121.698 121.223 -0.008 0.000 2.042 90 L HA -0.164 4.171 4.340 -0.008 0.000 0.210 90 L C 2.581 179.437 176.870 -0.022 0.000 1.076 90 L CA 0.811 55.639 54.840 -0.021 0.000 0.749 90 L CB -0.333 41.702 42.059 -0.040 0.000 0.893 90 L HN 0.034 nan 8.230 nan 0.000 0.432 91 I N -0.302 120.254 120.570 -0.023 0.000 2.226 91 I HA -0.296 3.869 4.170 -0.008 0.000 0.245 91 I C 2.390 178.567 176.117 0.100 0.000 1.100 91 I CA 1.413 62.702 61.300 -0.018 0.000 1.374 91 I CB -0.288 37.700 38.000 -0.020 0.000 1.057 91 I HN 0.209 nan 8.210 nan 0.000 0.413 92 K N 0.588 121.043 120.400 0.090 0.000 2.362 92 K HA -0.129 4.186 4.320 -0.008 0.000 0.200 92 K C 1.702 178.350 176.600 0.080 0.000 1.046 92 K CA 0.904 57.252 56.287 0.102 0.000 0.952 92 K CB -0.060 32.480 32.500 0.067 0.000 0.753 92 K HN 0.395 nan 8.250 nan 0.000 0.466 93 E N 0.755 120.988 120.200 0.054 0.000 2.358 93 E HA 0.001 4.346 4.350 -0.008 0.000 0.195 93 E C 0.211 176.840 176.600 0.048 0.000 1.010 93 E CA -0.181 56.243 56.400 0.039 0.000 0.856 93 E CB 0.229 29.939 29.700 0.017 0.000 0.795 93 E HN 0.226 nan 8.360 nan 0.000 0.504 94 A N 1.408 124.268 122.820 0.067 0.000 2.407 94 A HA -0.044 4.271 4.320 -0.008 0.000 0.248 94 A C 0.895 178.551 177.584 0.120 0.000 1.082 94 A CA -0.218 51.860 52.037 0.069 0.000 0.785 94 A CB 0.525 19.564 19.000 0.065 0.000 1.020 94 A HN 0.036 nan 8.150 nan 0.000 0.489 95 D N 0.667 121.127 120.400 0.100 0.000 2.084 95 D HA -0.083 4.552 4.640 -0.008 0.000 0.199 95 D C 0.999 177.464 176.300 0.275 0.000 0.981 95 D CA 2.418 56.528 54.000 0.183 0.000 0.841 95 D CB 0.056 41.010 40.800 0.257 0.000 0.997 95 D HN 0.690 nan 8.370 nan 0.000 0.454 96 F N -1.018 119.009 119.950 0.128 0.000 3.021 96 F HA 0.346 4.873 4.527 -0.000 0.000 0.376 96 F C -0.335 175.627 175.800 0.271 0.000 1.075 96 F CA -0.743 57.325 58.000 0.112 0.000 1.073 96 F CB 0.126 39.152 39.000 0.043 0.000 1.243 96 F HN -0.200 nan 8.300 nan 0.000 0.540 97 K N 2.184 122.321 120.400 -0.438 0.000 2.508 97 K HA 0.754 5.069 4.320 -0.008 0.000 0.260 97 K C -1.230 175.216 176.600 -0.256 0.000 0.949 97 K CA -0.914 55.226 56.287 -0.245 0.000 0.834 97 K CB 3.228 35.366 32.500 -0.604 0.000 1.365 97 K HN 0.381 nan 8.250 nan 0.000 0.437 98 I N -1.650 118.717 120.570 -0.337 0.000 2.619 98 I HA 0.456 4.621 4.170 -0.008 0.000 0.292 98 I C -1.212 174.736 176.117 -0.282 0.000 1.100 98 I CA -0.937 60.120 61.300 -0.404 0.000 1.043 98 I CB 2.419 40.002 38.000 -0.695 0.000 1.239 98 I HN 0.637 nan 8.210 nan 0.000 0.420 99 E N 6.359 126.430 120.200 -0.215 0.000 2.109 99 E HA 0.567 4.912 4.350 -0.008 0.000 0.278 99 E C -1.251 175.249 176.600 -0.168 0.000 0.954 99 E CA -0.616 55.688 56.400 -0.161 0.000 0.779 99 E CB 2.220 31.847 29.700 -0.123 0.000 1.093 99 E HN 0.502 nan 8.360 nan 0.000 0.401 100 L N 2.760 123.881 121.223 -0.170 0.000 2.307 100 L HA 0.352 4.687 4.340 -0.008 0.000 0.284 100 L C 0.150 176.910 176.870 -0.182 0.000 1.023 100 L CA -0.606 54.129 54.840 -0.176 0.000 0.810 100 L CB 1.508 43.456 42.059 -0.185 0.000 1.231 100 L HN 0.531 nan 8.230 nan 0.000 0.423 101 E N 4.331 124.432 120.200 -0.165 0.000 2.081 101 E HA 0.347 4.692 4.350 -0.008 0.000 0.281 101 E C -1.038 175.447 176.600 -0.192 0.000 0.986 101 E CA -0.616 55.686 56.400 -0.163 0.000 0.796 101 E CB 0.841 30.471 29.700 -0.117 0.000 1.085 101 E HN 0.349 nan 8.360 nan 0.000 0.398 102 I N 3.876 124.283 120.570 -0.272 0.000 2.441 102 I HA 0.216 4.381 4.170 -0.008 0.000 0.295 102 I C -0.135 175.906 176.117 -0.127 0.000 0.994 102 I CA -0.580 60.566 61.300 -0.255 0.000 1.144 102 I CB 1.597 39.349 38.000 -0.412 0.000 1.314 102 I HN 0.656 nan 8.210 nan 0.000 0.445 103 Q N 3.825 123.587 119.800 -0.063 0.000 2.348 103 Q HA 0.472 4.807 4.340 -0.008 0.000 0.265 103 Q C -0.884 175.150 176.000 0.057 0.000 0.998 103 Q CA -0.196 55.614 55.803 0.011 0.000 0.831 103 Q CB 1.732 30.451 28.738 -0.032 0.000 1.251 103 Q HN 0.793 nan 8.270 nan 0.000 0.456 104 T N 1.441 116.068 114.554 0.122 0.000 2.888 104 T HA 0.798 5.143 4.350 -0.008 0.000 0.288 104 T C -1.296 173.447 174.700 0.071 0.000 1.063 104 T CA -0.015 62.153 62.100 0.113 0.000 1.010 104 T CB 0.839 69.806 68.868 0.165 0.000 1.214 104 T HN 0.414 nan 8.240 nan 0.000 0.533 105 F N 1.894 121.878 119.950 0.058 0.000 2.421 105 F HA 0.751 5.273 4.527 -0.008 0.000 0.337 105 F C 0.220 176.028 175.800 0.013 0.000 1.105 105 F CA -0.777 57.245 58.000 0.036 0.000 1.049 105 F CB 0.858 39.883 39.000 0.041 0.000 1.139 105 F HN 0.848 nan 8.300 nan 0.000 0.479 106 D N 0.000 120.400 120.400 -0.000 0.000 6.856 106 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 106 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 106 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 106 D HN 0.000 nan 8.370 nan 0.000 0.683